2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)acetamide

• ChemBase编号: 214240
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCCCc1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-13-15-9-10-17(23)19(25)20(15)27-21(26)16(13)12-18(24)22-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,23,25H,5,8,11-12H2,1H3,(H,22,24)
• InChIKey: QYQUWEQXYXEKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-phenylpropyl)acetamide

登记号

• PubChem SID: 164270150
• PubChem CID: 6221926

理论计算性质

• Acid pKa: 7.9767675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.518501
• LogD (pH = 7.4): 3.418649
• Log P: 3.5199375
• 摩尔折射率: 101.1034 cm^3
• 极化性: 38.770107 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds